HMDB0113921 RDKit 3D PE-NMe2(15:0/18:3(6Z,9Z,12Z)) 124123 0 0 0 0 0 0 0 0999 V2000 -4.0782 -0.4029 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 0.4766 -2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 0.2062 -2.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 1.0863 -4.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 0.8307 -4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 1.6909 -6.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 2.5642 -6.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 2.8514 -5.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 2.6059 -5.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 3.5626 -6.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 4.9725 -5.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 5.2941 -4.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 5.6759 -3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 5.8532 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 4.9423 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 5.0267 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 4.1779 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 2.7405 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 2.2989 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 1.7865 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.4128 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -0.4051 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -1.7883 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -2.3815 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -1.6574 -0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -3.8233 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -4.6866 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -4.5592 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -3.2874 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 -2.8942 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -3.9190 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -3.4889 3.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -2.1459 4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -1.7779 5.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 -2.7201 6.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 -3.0464 6.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4363 -2.0028 6.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 -0.9501 5.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4675 0.0803 5.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 0.0296 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 0.3054 2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -0.1247 3.0742 P 0 0 0 0 0 5 0 0 0 0 0 0 5.4270 1.0173 3.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 -1.5261 4.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -0.4010 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -1.7350 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 -1.9190 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -3.2836 0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2492 -3.3274 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -4.1602 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -1.4405 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -0.3252 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -0.0595 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 0.2005 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 1.5475 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -0.8457 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.5245 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 2.1358 -3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 0.8692 -4.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -0.2564 -5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 0.9565 -4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.5758 -6.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 3.1626 -7.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 2.1576 -4.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 3.8592 -4.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 1.5804 -6.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 3.2477 -6.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 5.6481 -6.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 5.1831 -5.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 5.2015 -5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 5.8936 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 6.8997 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 5.7832 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 5.2067 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 3.9063 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 6.1058 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 4.6852 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 4.5123 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 4.3690 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 0.1521 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -0.0664 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -0.1658 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -4.1181 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 -4.1119 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -5.7587 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -4.6570 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -4.7273 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -5.4328 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 -2.4436 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -3.4550 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -2.6974 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -1.9570 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -4.9152 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 -3.9976 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -3.4862 4.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -4.2600 4.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -1.3432 3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -2.1916 3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -1.9125 5.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -0.7089 5.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 -3.6855 6.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -2.3720 7.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 -3.6404 5.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6674 -3.8951 6.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4420 -2.5278 6.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4603 -1.5560 7.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3783 -0.4151 5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 -1.4396 4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4081 -0.4477 5.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6121 0.6274 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1878 0.8430 5.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 0.5718 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 -1.0742 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -1.6699 4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -2.4278 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 -1.9371 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4913 -1.6279 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -1.2901 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 -3.0131 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 -4.3682 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 -2.6225 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 -4.7943 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 -3.6330 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4883 -4.8365 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 21 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 44114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 49119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 50124 1 0 M END